4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione

C26H28O3 — CID 66709648

IUPAC4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCc1cc(OCc2ccccc2)cc(C)c1C1C(=O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C26H28O3/c1-15-12-20(29-14-17-6-4-3-5-7-17)13-16(2)21(15)24-25(27)22-18-8-9-19(11-10-18)23(22)26(24)28/h3-7,12-13,18-19,22-24H,8-11,14H2,1-2H3
InChIKeyOHWQUULZPBOQJN-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.17
Rot. Bonds4

About 4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione

4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione (PubChem CID 66709648) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione
PubChem CID66709648
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCc1cc(OCc2ccccc2)cc(C)c1C1C(=O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C26H28O3/c1-15-12-20(29-14-17-6-4-3-5-7-17)13-16(2)21(15)24-25(27)22-18-8-9-19(11-10-18)23(22)26(24)28/h3-7,12-13,18-19,22-24H,8-11,14H2,1-2H3
InChIKeyOHWQUULZPBOQJN-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethenyl-6-methyl-4-phenylmethoxyaniline
CID 143575474
3-methoxy-5-phenylmethoxyaniline
CID 12658785
cyclopropyl-(2-methyl-4-phenylmethoxyphenyl)methanone
CID 82553608
cyclopropyl-(2-methyl-4-phenylmethoxyphenyl)methanamine
CID 4210839
2-methyl-4,6-bis(phenylmethoxy)phenol
CID 11301646
ethyl 6-amino-5-cyano-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392856
4-(2,6-dimethyl-4-phenylmethoxyphenyl)benzaldehyde
CID 101137305
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
2-methyl-4-phenylmethoxybenzenethiol
CID 142266616
(1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11870124
ethyl 4-methyl-6-phenylmethoxy-1H-indole-2-carboxylate
CID 22720009

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione?
The IUPAC name of 4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione (CID 66709648) is 4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione.
What is the SMILES notation for 4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione?
The canonical SMILES for 4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione is Cc1cc(OCc2ccccc2)cc(C)c1C1C(=O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione?
The InChIKey is OHWQUULZPBOQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-15-12-20(29-14-17-6-4-3-5-7-17)13-16(2)21(15)24-25(27)22-18-8-9-19(11-10-18)23(22)26(24)28/h3-7,12-13,18-19,22-24H,8-11,14H2,1-2H3.
What are the key properties of 4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione?
4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione has a molecular weight of 388.51 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione is sourced from PubChem (CID 66709648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).